USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.619 1.495 -0.156 1.00 0.00 N ATOM 244 CA ILE A 169 4.070 1.621 -0.222 1.00 0.00 C ATOM 245 C ILE A 169 4.719 1.445 1.152 1.00 0.00 C ATOM 246 O ILE A 169 5.396 0.451 1.409 1.00 0.00 O ATOM 247 CB ILE A 169 4.476 2.993 -0.811 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.268 3.000 -2.327 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.923 3.331 -0.471 1.00 0.00 C ATOM 250 CD1 ILE A 169 2.847 3.315 -2.742 1.00 0.00 C ATOM 0 HA ILE A 169 4.428 0.825 -0.875 1.00 0.00 H new ATOM 0 HB ILE A 169 3.839 3.756 -0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.939 3.733 -2.774 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.547 2.026 -2.728 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.180 4.300 -0.898 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.043 3.368 0.612 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.582 2.567 -0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 169 2.774 3.302 -3.830 1.00 0.00 H new ATOM 0 HD12 ILE A 169 2.172 2.568 -2.325 1.00 0.00 H new ATOM 0 HD13 ILE A 169 2.570 4.302 -2.371 1.00 0.00 H new ATOM 262 N ILE A 170 4.528 2.440 2.012 1.00 0.00 N ATOM 263 CA ILE A 170 5.109 2.441 3.351 1.00 0.00 C ATOM 264 C ILE A 170 4.384 1.498 4.309 1.00 0.00 C ATOM 265 O ILE A 170 5.010 0.636 4.921 1.00 0.00 O ATOM 266 CB ILE A 170 5.109 3.863 3.950 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.804 4.838 2.997 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.787 3.874 5.315 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.849 5.573 2.082 1.00 0.00 C ATOM 0 H ILE A 170 3.968 3.266 1.802 1.00 0.00 H new ATOM 0 HA ILE A 170 6.133 2.085 3.236 1.00 0.00 H new ATOM 0 HB ILE A 170 4.075 4.182 4.083 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.367 5.566 3.582 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.525 4.289 2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.776 4.886 5.719 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.253 3.207 5.992 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.818 3.536 5.212 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.411 6.246 1.435 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.304 4.853 1.471 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.143 6.150 2.680 1.00 0.00 H new ATOM 281 N LEU A 171 3.074 1.665 4.457 1.00 0.00 N ATOM 282 CA LEU A 171 2.311 0.817 5.369 1.00 0.00 C ATOM 283 C LEU A 171 2.423 -0.644 4.956 1.00 0.00 C ATOM 284 O LEU A 171 2.771 -1.506 5.762 1.00 0.00 O ATOM 285 CB LEU A 171 0.841 1.254 5.424 1.00 0.00 C ATOM 286 CG LEU A 171 -0.003 0.971 4.177 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.481 1.131 4.495 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.395 1.897 3.037 1.00 0.00 C ATOM 0 H LEU A 171 2.524 2.369 3.965 1.00 0.00 H new ATOM 0 HA LEU A 171 2.732 0.927 6.369 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.370 0.761 6.274 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.811 2.326 5.621 1.00 0.00 H new ATOM 0 HG LEU A 171 0.180 -0.057 3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -2.070 0.927 3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.762 0.431 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.673 2.150 4.831 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.216 1.679 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.241 2.933 3.339 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.446 1.743 2.793 1.00 0.00 H new ATOM 300 N ASP A 172 2.147 -0.904 3.692 1.00 0.00 N ATOM 301 CA ASP A 172 2.233 -2.250 3.143 1.00 0.00 C ATOM 302 C ASP A 172 3.688 -2.660 2.902 1.00 0.00 C ATOM 303 O ASP A 172 3.950 -3.730 2.353 1.00 0.00 O ATOM 304 CB ASP A 172 1.438 -2.346 1.840 1.00 0.00 C ATOM 305 CG ASP A 172 0.349 -3.399 1.904 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.446 -3.374 2.868 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.290 -4.249 0.990 1.00 0.00 O ATOM 0 H ASP A 172 1.858 -0.195 3.018 1.00 0.00 H new ATOM 0 HA ASP A 172 1.804 -2.936 3.873 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.990 -1.377 1.618 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.117 -2.579 1.020 1.00 0.00 H new ATOM 312 N ALA A 173 4.636 -1.815 3.318 1.00 0.00 N ATOM 313 CA ALA A 173 6.048 -2.123 3.140 1.00 0.00 C ATOM 314 C ALA A 173 6.446 -3.238 4.097 1.00 0.00 C ATOM 315 O ALA A 173 6.661 -4.378 3.686 1.00 0.00 O ATOM 316 CB ALA A 173 6.904 -0.887 3.376 1.00 0.00 C ATOM 0 H ALA A 173 4.449 -0.923 3.775 1.00 0.00 H new ATOM 0 HA ALA A 173 6.213 -2.453 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.955 -1.140 3.238 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.622 -0.108 2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.749 -0.526 4.393 1.00 0.00 H new ATOM 322 N GLY A 174 6.502 -2.907 5.382 1.00 0.00 N ATOM 323 CA GLY A 174 6.826 -3.894 6.390 1.00 0.00 C ATOM 324 C GLY A 174 5.604 -4.250 7.218 1.00 0.00 C ATOM 325 O GLY A 174 5.663 -5.120 8.087 1.00 0.00 O ATOM 0 H GLY A 174 6.328 -1.969 5.743 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.219 -4.791 5.912 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.611 -3.509 7.041 1.00 0.00 H new ATOM 329 N TYR A 175 4.492 -3.561 6.944 1.00 0.00 N ATOM 330 CA TYR A 175 3.238 -3.779 7.655 1.00 0.00 C ATOM 331 C TYR A 175 3.350 -3.282 9.092 1.00 0.00 C ATOM 332 O TYR A 175 2.638 -2.366 9.504 1.00 0.00 O ATOM 333 CB TYR A 175 2.857 -5.262 7.638 1.00 0.00 C ATOM 334 CG TYR A 175 1.366 -5.505 7.688 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.497 -4.777 6.884 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.826 -6.461 8.539 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.867 -4.996 6.927 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.536 -6.685 8.588 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.378 -5.951 7.780 1.00 0.00 C ATOM 340 OH TYR A 175 -2.736 -6.171 7.826 1.00 0.00 O ATOM 0 H TYR A 175 4.440 -2.840 6.225 1.00 0.00 H new ATOM 0 HA TYR A 175 2.455 -3.215 7.148 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.261 -5.722 6.736 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.326 -5.759 8.487 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.894 -4.028 6.215 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.482 -7.039 9.173 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.529 -4.422 6.296 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.939 -7.432 9.256 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.931 -6.877 8.477 1.00 0.00 H new ATOM 350 N PHE A 176 4.261 -3.887 9.844 1.00 0.00 N ATOM 351 CA PHE A 176 4.492 -3.508 11.233 1.00 0.00 C ATOM 352 C PHE A 176 5.747 -2.646 11.346 1.00 0.00 C ATOM 353 O PHE A 176 5.875 -1.832 12.261 1.00 0.00 O ATOM 354 CB PHE A 176 4.630 -4.757 12.107 1.00 0.00 C ATOM 355 CG PHE A 176 4.941 -4.456 13.547 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.201 -3.519 14.250 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.975 -5.112 14.197 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.486 -3.242 15.574 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.264 -4.839 15.520 1.00 0.00 C ATOM 360 CZ PHE A 176 5.519 -3.903 16.210 1.00 0.00 C ATOM 0 H PHE A 176 4.855 -4.647 9.513 1.00 0.00 H new ATOM 0 HA PHE A 176 3.637 -2.928 11.582 1.00 0.00 H new ATOM 0 HB2 PHE A 176 3.704 -5.329 12.057 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.418 -5.390 11.699 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.392 -2.999 13.758 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.561 -5.845 13.663 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.902 -2.509 16.111 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.072 -5.357 16.015 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.743 -3.688 17.244 1.00 0.00 H new